2-(5-nitro-1,3-thiazol-2-yl)acetic acid

C5H4N2O4S — CID 102771968

IUPAC2-(5-nitro-1,3-thiazol-2-yl)acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O4S/c8-5(9)1-3-6-2-4(12-3)7(10)11/h2H,1H2,(H,8,9)
InChIKeyKDMVLDQBEDGHSL-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.68
Rot. Bonds3

About 2-(5-nitro-1,3-thiazol-2-yl)acetic acid

2-(5-nitro-1,3-thiazol-2-yl)acetic acid (PubChem CID 102771968) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 2-(5-nitro-1,3-thiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-nitro-1,3-thiazol-2-yl)acetic acid
PubChem CID102771968
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name2-(5-nitro-1,3-thiazol-2-yl)acetic acid
SMILESO=C(O)Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O4S/c8-5(9)1-3-6-2-4(12-3)7(10)11/h2H,1H2,(H,8,9)
InChIKeyKDMVLDQBEDGHSL-UHFFFAOYSA-N
XLogP0.68
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
CID 102769699
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 102770092
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 165031377
2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
CID 102771983
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 102769799
(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
CID 67866045
1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 102769964
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)acetic acid?
The IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)acetic acid (CID 102771968) is 2-(5-nitro-1,3-thiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-nitro-1,3-thiazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-nitro-1,3-thiazol-2-yl)acetic acid is O=C(O)Cc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-(5-nitro-1,3-thiazol-2-yl)acetic acid?
The InChIKey is KDMVLDQBEDGHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-5(9)1-3-6-2-4(12-3)7(10)11/h2H,1H2,(H,8,9).
What are the key properties of 2-(5-nitro-1,3-thiazol-2-yl)acetic acid?
2-(5-nitro-1,3-thiazol-2-yl)acetic acid has a molecular weight of 188.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-thiazol-2-yl)acetic acid is sourced from PubChem (CID 102771968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).